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Molecule
1-(Difluoromethoxy)-4-Iodobenzene
CAS: 128140-82-9 · C7H5F2IO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 128140-82-9
- Molecular Formula
- C7H5F2IO
- Molecular Mass
- 270.02 g/mol
Identifiers
CAS Registry Number
128140-82-9
SMILES
FC(F)Oc1ccc(I)cc1
InChI Key
KBNPQVHJUYEJIZ-UHFFFAOYSA-N
InChI
InChI=1S/C7H5F2IO/c8-7(9)11-6-3-1-5(10)2-4-6/h1-4,7H
Names and Synonyms
- 1-(Difluoromethoxy)-4-Iodobenzene Synonym
- Benzene, 1-(difluoromethoxy)-4-iodo- Synonym
- 1-(Difluoromethoxy)-4-iodobenzene Synonym
- 4-(Difluoromethoxy)-1-iodobenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 270.02 g/mol | CAS Common Chemistry |
| 270.01599999999996 g/mol | RDKit | |
| 270.016 g/mol | RDKit | |
| Canonical SMILES | FC(F)OC1=CC=C(I)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H5F2IO/c8-7(9)11-6-3-1-5(10)2-4-6/h1-4,7H | CAS Common Chemistry |
| InChI Key | InChIKey=KBNPQVHJUYEJIZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-(Difluoromethoxy)-4-iodobenzene | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 9.23 Ų | RDKit |
| LogP | 2.8926000000000007 | RDKit |
| 2.8926 | RDKit | |
| 2.87 | chempirical lib | |
| Molar Refractivity | 45.79100000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 269.93531922 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 270.02 g/mol. Edit any field — others recompute live.
